ethyl 3-amino-9-oxo-9H-benzo[b]pyrrolizine-2-carboxylate

• ChemBase ID: 183511
• Molecular Formular: C14H12N2O3
• Molecular Mass: 256.25668
• Monoisotopic Mass: 256.08479225
• SMILES: n12c(c(cc1C(=O)c1c2cccc1)C(=O)OCC)N
• Canonical SMILES: CCOC(=O)c1cc2n(c1N)c1c(C2=O)cccc1
• InChI: InChI=1S/C14H12N2O3/c1-2-19-14(18)9-7-11-12(17)8-5-3-4-6-10(8)16(11)13(9)15/h3-7H,2,15H2,1H3
• InChIKey: NLOFNKPOURZRLR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 3-amino-9-oxo-9H-benzo[b]pyrrolizine-2-carboxylate
• IUPAC Traditional name: ethyl 3-amino-9-oxobenzo[b]pyrrolizine-2-carboxylate

Database IDs

• PubChem SID: 164239421
• PubChem CID: 611015

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.8004
• LogD (pH = 7.4): 1.8004
• Log P: 1.8004
• Molar Refractivity: 80.933 cm^3
• Polarizability: 27.047125 Å^3
• Polar Surface Area: 74.32 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds